[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate

C23H33NO4 — CID 87481373

IUPAC[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
SMILESC#C[C@]1(O[N+](=O)[O-])CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C23H33NO4/c1-5-23(28-24(26)27)13-12-21(3)16(14-23)6-7-17-19-9-8-18(15(2)25)22(19,4)11-10-20(17)21/h1,16-20H,6-14H2,2-4H3/t16-,17-,18+,19-,20-,21-,22+,23-/m0/s1
InChIKeyLDRDZHFCBUCTHH-DAEVNGOHSA-N
MW387.52 g/mol
LogP4.81
Rot. Bonds3

About [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate

[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate (PubChem CID 87481373) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
PubChem CID87481373
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
SMILESC#C[C@]1(O[N+](=O)[O-])CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C23H33NO4/c1-5-23(28-24(26)27)13-12-21(3)16(14-23)6-7-17-19-9-8-18(15(2)25)22(19,4)11-10-20(17)21/h1,16-20H,6-14H2,2-4H3/t16-,17-,18+,19-,20-,21-,22+,23-/m0/s1
InChIKeyLDRDZHFCBUCTHH-DAEVNGOHSA-N
XLogP4.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate with MolForge

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Related Compounds

1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(3S,5S,10S,13S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71013505
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69464728
3-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]prop-2-ynal
CID 20637863
1-[(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone
CID 57244058
2-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetonitrile
CID 10808280
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(bromomethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70062184
1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
1-[(1S,2S,5R,8S,11R,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
CID 46837328
1-[(2R,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethynyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 87844546
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate (CID 87481373) is [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate is C#C[C@]1(O[N+](=O)[O-])CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate?
The InChIKey is LDRDZHFCBUCTHH-DAEVNGOHSA-N. The full InChI is InChI=1S/C23H33NO4/c1-5-23(28-24(26)27)13-12-21(3)16(14-23)6-7-17-19-9-8-18(15(2)25)22(19,4)11-10-20(17)21/h1,16-20H,6-14H2,2-4H3/t16-,17-,18+,19-,20-,21-,22+,23-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate?
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate has a molecular weight of 387.52 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate is sourced from PubChem (CID 87481373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).